First-Principles Investigation of Stability and Superconductivity in Ternary Yttrium-Praseodymium Hydrides under High Pressure

Abstract

Recent progress on the theoretical and experimental aspects of ternary superhydrides has confirmed their potential to synthesize the most anticipated room-temperature superconductors. Motivated by the recent high-pressure experiments conducted on yttrium hydrides and praseodymium, we theoretically examined their stability and superconductivity. Here, we identified three phases (P4/mmm-YPrH8, Amm2-YPrH18, and P6̅m2-YPrH18) that were capable of maintaining their thermodynamic and dynamic stability under a pressure of 100-200 GPa. The superconducting properties of these phases were analyzed comprehensively by using the Macmillan formula. Our results indicate that the superconducting transition temperature (Tc) for both Amm2-YPrH18 and P6̅m2-YPrH18 is close to 46 K at 200 GPa.